Metabolite Hydroxylansoprazole

Name

Hydroxylansoprazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 399.39
Monoisotopic: 399.08644705

Chemical Formula

C₁₇H₁₆F₃N₃O₃S

InChI Key

GJTJOZQYAJLAKN-HHHXNRCGSA-N

InChI

InChI=1S/C17H16F3N3O3S/c1-9-6-14(26-8-17(18,19)20)10(2)12(21-9)7-27(25)16-22-11-4-3-5-13(24)15(11)23-16/h3-6,24H,7-8H2,1-2H3,(H,22,23)/t27-/m1/s1

IUPAC Name

2-[(R)-[3,6-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazol-4-ol

SMILES

[H]N1C(=NC2=C(O)C([H])=C([H])C([H])=C12)[S@](=O)C([H])([H])C1=NC(C)=C([H])C(OC([H])([H])C(F)(F)F)=C1C([H])([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0020900000-d912aaef80bd1eb1a985
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0922000000-9e113fe3985182351b3f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0490100000-d51c7e7d8674e29db2e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0903000000-141fea14cd6e5e88289a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ba-0971000000-562cc6e1cbcd47da7a42
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0229-9430000000-f0b88546526b53520110

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.82735	predicted	DeepCCS 1.0 (2019)
[M+H]+	194.65224	predicted	DeepCCS 1.0 (2019)
[M+Na]+	200.30382	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties